BALL  1.5.0
PB.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
8 
9 #ifndef BALL_SCORING_COMPONENTS_PB_H
10 #define BALL_SCORING_COMPONENTS_PB_H
11 
12 namespace BALL
13 {
16  {
17  public :
18  PB(ScoringFunction& sf);
19 
20  ~PB();
21 
22  void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
23 
24  double updateScore();
25 
26  void setupLigand();
27 
28  protected:
30 
34  };
35 }
36 
37 #endif // BALL_SCORING_COMPONENTS_PB_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringFunction
Definition: scoringFunction.h:28
BALL::FDPB
Definition: poissonBoltzmann.h:36
BALL::PB::complex_atoms_
System complex_atoms_
Definition: PB.h:33
BALL::PB::receptor_atoms_
System receptor_atoms_
Definition: PB.h:31
BALL::System
Definition: KERNEL/system.h:38
poissonBoltzmann.h
BALL
Definition: constants.h:12
scoringComponent.h
BALL::PB::ligand_atoms_
System ligand_atoms_
Definition: PB.h:32
BALL::PB
Definition: PB.h:15
BALL::ScoringComponent
Definition: scoringComponent.h:20
BALL::PB::pb_solver_
FDPB * pb_solver_
Definition: PB.h:29